CID 5271048

Acasp-d-val-dif-glu-cha-cyo

Structural Information

Molecular Formula
C44H58N6O13S
SMILES
CC(C)[C@H](C(=O)N[C@@H](C(C1=CC=CC=C1)C2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CS)C(=O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C44H58N6O13S/c1-24(2)36(49-41(59)31(22-34(54)55)45-25(3)51)42(60)50-37(35(27-15-9-5-10-16-27)28-17-11-6-12-18-28)43(61)46-29(19-20-33(52)53)39(57)47-30(21-26-13-7-4-8-14-26)40(58)48-32(23-64)38(56)44(62)63/h5-6,9-12,15-18,24,26,29-32,35-37,64H,4,7-8,13-14,19-23H2,1-3H3,(H,45,51)(H,46,61)(H,47,57)(H,48,58)(H,49,59)(H,50,60)(H,52,53)(H,54,55)(H,62,63)/t29-,30-,31-,32-,36+,37-/m0/s1
InChIKey
CVEOYUMLWGKOJT-NAPDUYDRSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3,3-diphenylpropanoyl]amino]-5-[[(2S)-1-[[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

910.37823 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 911.38551 290.3
[M+Na]+ 933.36745 288.3
[M-H]- 909.37095 298.9
[M+NH4]+ 928.41205 293.8
[M+K]+ 949.34139 281.8
[M+H-H2O]+ 893.37549 266.0
[M+HCOO]- 955.37643 293.7
[M+CH3COO]- 969.39208 295.9
[M+Na-2H]- 931.35290 329.6
[M]+ 910.37768 336.3
[M]- 910.37878 336.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.